3-iodo-5-methyl-3H-pyridin-2-one

C6H6INO — CID 74814215

IUPAC3-iodo-5-methyl-3H-pyridin-2-one
SMILESCC1=CC(I)C(=O)N=C1
InChIInChI=1S/C6H6INO/c1-4-2-5(7)6(9)8-3-4/h2-3,5H,1H3
InChIKeyGJAGRONBYMJGQF-UHFFFAOYSA-N
MW235.02 g/mol
LogP1.35
Rot. Bonds

About 3-iodo-5-methyl-3H-pyridin-2-one

3-iodo-5-methyl-3H-pyridin-2-one (PubChem CID 74814215) has the molecular formula C6H6INO and a molecular weight of 235.02 g/mol. Its IUPAC name is 3-iodo-5-methyl-3H-pyridin-2-one.

Molecular Properties

Compound Name3-iodo-5-methyl-3H-pyridin-2-one
PubChem CID74814215
Molecular FormulaC6H6INO
Molecular Weight235.02 g/mol
Exact Mass234.95
IUPAC Name3-iodo-5-methyl-3H-pyridin-2-one
SMILESCC1=CC(I)C(=O)N=C1
InChIInChI=1S/C6H6INO/c1-4-2-5(7)6(9)8-3-4/h2-3,5H,1H3
InChIKeyGJAGRONBYMJGQF-UHFFFAOYSA-N
XLogP1.35
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.02
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-5-methyl-3H-pyridin-2-one?
The IUPAC name of 3-iodo-5-methyl-3H-pyridin-2-one (CID 74814215) is 3-iodo-5-methyl-3H-pyridin-2-one.
What is the SMILES notation for 3-iodo-5-methyl-3H-pyridin-2-one?
The canonical SMILES for 3-iodo-5-methyl-3H-pyridin-2-one is CC1=CC(I)C(=O)N=C1.
What is the InChIKey of 3-iodo-5-methyl-3H-pyridin-2-one?
The InChIKey is GJAGRONBYMJGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6INO/c1-4-2-5(7)6(9)8-3-4/h2-3,5H,1H3.
What are the key properties of 3-iodo-5-methyl-3H-pyridin-2-one?
3-iodo-5-methyl-3H-pyridin-2-one has a molecular weight of 235.02 g/mol, XLogP of 1.35, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-methyl-3H-pyridin-2-one is sourced from PubChem (CID 74814215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).